3-heptylhexadecyl methanesulfonate

C24H50O3S — CID 20578420

IUPAC3-heptylhexadecyl methanesulfonate
SMILESCCCCCCCCCCCCCC(CCCCCCC)CCOS(C)(=O)=O
InChIInChI=1S/C24H50O3S/c1-4-6-8-10-11-12-13-14-15-17-19-21-24(20-18-16-9-7-5-2)22-23-27-28(3,25)26/h24H,4-23H2,1-3H3
InChIKeyKGZSYKDAAYASLY-UHFFFAOYSA-N
MW418.73 g/mol
LogP8.03
Rot. Bonds22

About 3-heptylhexadecyl methanesulfonate

3-heptylhexadecyl methanesulfonate (PubChem CID 20578420) has the molecular formula C24H50O3S and a molecular weight of 418.73 g/mol. Its IUPAC name is 3-heptylhexadecyl methanesulfonate.

Molecular Properties

Compound Name3-heptylhexadecyl methanesulfonate
PubChem CID20578420
Molecular FormulaC24H50O3S
Molecular Weight418.73 g/mol
Exact Mass418.35
IUPAC Name3-heptylhexadecyl methanesulfonate
SMILESCCCCCCCCCCCCCC(CCCCCCC)CCOS(C)(=O)=O
InChIInChI=1S/C24H50O3S/c1-4-6-8-10-11-12-13-14-15-17-19-21-24(20-18-16-9-7-5-2)22-23-27-28(3,25)26/h24H,4-23H2,1-3H3
InChIKeyKGZSYKDAAYASLY-UHFFFAOYSA-N
XLogP8.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.73
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-octyldodecyl methanesulfonate
CID 19905964
[(7R)-7-methyloctadecyl] methanesulfonate
CID 129382798
[2-(3-hexylnonanoyloxymethyl)-6-methylsulfonyloxyhexyl] 3-hexylundecanoate
CID 177093555
methane;pentyl methanesulfonate
CID 158804088
[(13Z,16Z)-3-[8-(1,3-dioxolan-2-yl)octyl]docosa-13,16-dienyl] methanesulfonate
CID 146462938
7-(3-methylsulfonylpropyl)tridecane
CID 134251360
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478

Frequently Asked Questions

What is the IUPAC name of 3-heptylhexadecyl methanesulfonate?
The IUPAC name of 3-heptylhexadecyl methanesulfonate (CID 20578420) is 3-heptylhexadecyl methanesulfonate.
What is the SMILES notation for 3-heptylhexadecyl methanesulfonate?
The canonical SMILES for 3-heptylhexadecyl methanesulfonate is CCCCCCCCCCCCCC(CCCCCCC)CCOS(C)(=O)=O.
What is the InChIKey of 3-heptylhexadecyl methanesulfonate?
The InChIKey is KGZSYKDAAYASLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O3S/c1-4-6-8-10-11-12-13-14-15-17-19-21-24(20-18-16-9-7-5-2)22-23-27-28(3,25)26/h24H,4-23H2,1-3H3.
What are the key properties of 3-heptylhexadecyl methanesulfonate?
3-heptylhexadecyl methanesulfonate has a molecular weight of 418.73 g/mol, XLogP of 8.03, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptylhexadecyl methanesulfonate is sourced from PubChem (CID 20578420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).